Identification and quantification of 19 pharmaceutical active compounds and metabolites in hospital wastewater in Cameroon using LC/QQQ and LC/Q-TOF.

Human pharmaceutical residues are a serious environmental concern. They have been reported to have eco, geno, and human toxic effects, and thus their importance as micropollutants cannot be ignored. These have been studied extensively in Europe and North America. However, African countries are still lagging behind in research on these micropollutants. In this study, the wastewaters of the University Teaching Hospital of Yaoundé (UTHY) were screened for the presence of active pharmaceutical ingredients and their metabolites. The screening was carried out using two methods: high-performance liquid chromatography coupled to a triple quadrupole analyzer (LC/QQQ) and high-performance coupled to a mass spectrometer with a time of flight analyzer (LC/Q-TOF). A total of 19 active pharmaceutical ingredients and metabolites were identified and quantified. The compounds identified include paracetamol (211.93 µg/L), ibuprofen (141 µg/L), tramadol (76 µg/L), O-demethyltramadol (141 µg/L), erythromycinanhydrate (7 µg/L), ciprofloxacin (24 µg/L), clarinthromycine (0.088 µg/L), azitromycine (0.39 µg/L), sulfamethoxazole 0.16 µg/L), trimetoprime (0.27 µg/L), caffeine (5.8 µg/L), carnamaeepine (0.94 µg/L), atenolol (0.43 µg/L), propranolol (0.3 µg/L), cimetidine (34 µg/L), hydroxy omeprazole (5 µg/L), diphenhydramine (0.38 µg/L), metformine (154 µg/L), and sucralose (13.07 µg/L).

Corrigendum to Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine [Heliyon Volume 9, Issue 12, December 2023, e22187].

[This corrects the article DOI: 10.1016/j.heliyon.2023.e22187.].

Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine.

Amodiaquine (AQ) was synthesized by a condensation reaction and characterized by experimental FT-IR, 1H and 13C nuclear magnetic resonance (NMR) and UV spectroscopies. In the present work, Density Functional Theory (DFT) calculations. The structural and spectroscopic (FT-IR, 1H and 13C NMR and UV) data of amodiaquine molecule in ground state have been investigated by using Density Functional Theory (DFT). The calculations have been performed at the using B3LYP method with 6-311++G(d,p) and 6-311++G(2d, p) basis sets theory level were performed, first, to confirm its structure, then to explain its reactive nature through its molecular properties such as natural charges, local and global reactivity descriptors or natural bond orbital (NBO). Afterwards, the calculated properties were compared with experimental results. The 1H and 13C NMR chemical shifts were calculated by using the gauge-independent atomic orbital (GIAO) method, while the electronic UV-Vis spectrum is predicted using the time-dependent density functional theory (TD-DFT). Globally, the computerized results showed good agreement close similarity with the experimental values. The molecular properties such as natural charges, local and global reactivity descriptors, molecular electrostatic potential (MEP), natural bond orbital (NBO) of title molecule were calculated insights into the stability, reactivity and reactive sites on the molecule. The calculated energy band gap (ELUMO-EHOMO) value of AQ was found to be 4.09 eV suggesting that it could be considered as a hard molecule with high stability, supported by global reactivity descriptors. Molecular electrostatic potential (MEP) analysis revealed heteroatoms (oxygen and nitrogen) as the most putative nucleophilic sites when hydrogen atoms to which they are linked appear as electrophilic sites. The potential use of amodiaquine as non-linear optical (NLO) material and its thermodynamic indicators have also been assessed.